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Decyltrimethylammonium Chloride
CAS: 10108-87-9 | C13H30ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10108-87-9
Molecular Formula:
C13H30ClN
Molecular Mass:
235.84 g/mol
Names and Synonyms:
Decyltrimethylammonium Chloride
1-Decanaminium, N,N,N-trimethyl-, chloride (1:1)
Ammonium, decyltrimethyl-, chloride
Decyltrimethylammonium chloride
1-Decanaminium, N,N,N-trimethyl-, chloride
Capryltrimethylammonium chloride
n-Decyltrimethylammonium chloride
Trimethylcaprylammonium chloride
Trimethyldecylammonium chloride
Identifiers:
SMILES:
CCCCCCCCCC[N+](C)(C)C.[Cl-]
InChI:
InChI=1S/C13H30N.ClH/c1-5-6-7-8-9-10-11-12-13-14(2,3)4;/h5-13H2,1-4H3;1H/q+1;/p-1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.84 g/mol | CAS Common Chemistry |
| 235.843 g/mol | RDKit | |
| 235.20667763999998 g/mol | RDKit | |
| Canonical SMILES | [Cl-].CCCCCCCCCC[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H30N.ClH/c1-5-6-7-8-9-10-11-12-13-14(2,3)4;/h5-13H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=HXWGXXDEYMNGCT-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Decyltrimethylammonium chloride | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 0.8373000000000008 | RDKit |
| Molar Refractivity | 65.50940000000007 | RDKit |
